CID 470866

5-ethynyl-1-[(2s,5r)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C10H10N2O4S
SMILES
C#CC1=CN(C(=O)NC1=O)[C@H]2CS[C@H](O2)CO
InChI
InChI=1S/C10H10N2O4S/c1-2-6-3-12(10(15)11-9(6)14)7-5-17-8(4-13)16-7/h1,3,7-8,13H,4-5H2,(H,11,14,15)/t7-,8+/m1/s1
InChIKey
NURHVLOSXVTHAK-SFYZADRCSA-N
Compound name
5-ethynyl-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.03613 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.043406 154.4
[M+Na]+ 277.025348 166.2
[M-H]- 253.028854 155.6
[M+NH4]+ 272.069953 167.0
[M+K]+ 292.999288 161.9
[M+H-H2O]+ 237.033390 141.7
[M+HCOO]- 299.034331 162.6
[M+CH3COO]- 313.049981 192.6
[M+Na-2H]- 275.010796 153.3
[M]+ 254.03558142 149.9
[M]- 254.03667858 149.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.